Week 3

Monday 14/3

Project

I mostly spent my day trying to figure out a combination of RI approximations, (aux) basis sets, and gradient methods that would work for my systems. what I ended up going with was:

! opt freq wB97X-D3 def2-qzvpp def2/j CPCM grid6 tightscf RIJONX

I did try to use aug-cc-pvtz autoaux, but the calculations kept crashing, as did RIJCOSX. RIJK isn’t available for double hybrids and can’t do analytical hessians.

Modules

I did manage to get a little bit of metallosupramolecular chem notes written…

Monday 15/3

Project

Things are moving pretty slowly. I’ve had to re-queue all the jobs that I lined up yesterday, as they’re (unsurprisingly) timing out. I’m also trying to do a TS search for the Lewis base pathway, but it’s proving incredibly difficult. I might re-try NEB for the hundredth time…

Modules

I’ve decided that since green chem is open book and organic is take home, I’m not going to write notes for them. I’ll re-watch the lectures but notes are just going to be too time consuming.

Thursday 18/3

Project

I’m putting the project on the backburner for a bit. I’m still trying to churn out some benchmark data for the reactions, but I really just need to focus on the modules for now.

Modules

I’m starting to get the hand of things, and finding out that organic is going to be take-home, and green chem is going to be open book, makes me MUCH happier. I’m still working my way through main group, I’ve started to re-watch the lectures to make things sink in a little bit and to try and better understand the concepts. Metallosupramolecular still sucks, but at least Dave’s bit is far more enjoyable and far more topical to me.

I should probably get started on the assignments… but I’m also trying to catch up on the work that I didn’t get on early enough :/